1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 860927
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C18H29N5O/c1-4-5-15-20-14(2)12-16(21-15)23-11-10-22(3)18(13-23)7-6-17(24)19-9-8-18/h12H,4-11,13H2,1-3H3,(H,19,24)
• InChIKey: JTFLLCOIXPEPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(6-methyl-2-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.279979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.069133
• LogD (pH = 7.4): 0.59141433
• Log P: 1.6791111
• 摩尔折射率: 96.6724 cm^3
• 极化性: 36.579933 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3